5-{3-oxo-3-[4-(pyridin-3-yl)piperazin-1-yl]propyl}imidazolidine-2,4-dione

• ChemBase ID: 535150
• Molecular Formular: C15H19N5O3
• Molecular Mass: 317.34306
• Monoisotopic Mass: 317.14878949
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCN(CC1)c1cnccc1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C15H19N5O3/c21-13(4-3-12-14(22)18-15(23)17-12)20-8-6-19(7-9-20)11-2-1-5-16-10-11/h1-2,5,10,12H,3-4,6-9H2,(H2,17,18,22,23)
• InChIKey: MOCDMUMSDFCTSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-oxo-3-[4-(pyridin-3-yl)piperazin-1-yl]propyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5-{3-oxo-3-[4-(pyridin-3-yl)piperazin-1-yl]propyl}imidazolidine-2,4-dione
• Synonyms: 5-{3-oxo-3-[4-(3-pyridinyl)-1-piperazinyl]propyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 94.64 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: -1.49
• LOG S: -1.55

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.636868
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3614373
• LogD (pH = 7.4): -1.081829
• Log P: -1.0736301
• Molar Refractivity: 82.3377 cm^3
• Polarizability: 31.243706 Å^3
• Polar Surface Area: 94.64 Å^2